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PARP1-IN-50

CAT: 0804-HY-179614Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-179614Size:1 Each
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Description
PARP1-IN-50 is a selective and orally active PARP-1 inhibitor with an IC50 of 64.98 nM. PARP1-IN-50 can inhibit PAR formation and induce DNA double strand breaks, thereby causing DNA damage. PARP1-IN-50 can induce G2/M phase arrest and cancer cells apoptosis. PARP1-IN-50 demonstrates significant antiproliferative activity against various cancer cells. PARP1-IN-50 can be used for the research of cancer, such as breast cancer[1].
CAS Number
2255341-36-5
UNSPSC
12352005
Target
Apoptosis; Bcl-2 Family; CDK; DNA/RNA Synthesis; PARP
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
NC(N/N=C/C1=CC(Br)=C(OCCCCOC2=C(C=C(C=C2Br)/C=N/NC(N)=S)OC)C(OC)=C1)=S
Molecular Formula
C22H26Br2N6O4S2
Molecular Weight
662.42
References & Citations
[1]Wang L, et al. Discovery of novel thiosemicarbazone dimers as effective inhibitors of poly (ADP-ribose) polymerase-1 (PARP-1) for use in cancer therapy. Eur J Med Chem. 2026;302 (Pt 1) :118312.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Bax; Bcl-2; CDK1; PARP1

Chemical Information

[[3-Bromo-4-[4-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]butoxy]-5-methoxyphenyl]methylideneamino]thiourea
CAS Number2255341-36-5
PubChem CID141727187
IUPAC Name[[3-bromo-4-[4-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]butoxy]-5-methoxyphenyl]methylideneamino]thiourea
Molecular FormulaC22H26Br2N6O4S2
Molecular Weight662.4
XLogP4.2
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count36
Formal Charge0
Complexity693
SMILES
COC1=C(C(=CC(=C1)C=NNC(=S)N)Br)OCCCCOC2=C(C=C(C=C2Br)C=NNC(=S)N)OC
InChI
InChI=1S/C22H26Br2N6O4S2/c1-31-17-9-13(11-27-29-21(25)35)7-15(23)19(17)33-5-3-4-6-34-20-16(24)8-14(10-18(20)32-2)12-28-30-22(26)36/h7-12H,3-6H2,1-2H3,(H3,25,29,35)(H3,26,30,36)
InChIKey
MVQHHLJMCSCIRO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [[3-Bromo-4-[4-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]butoxy]-5-methoxyphenyl]methylideneamino]thiourea
CAS: 2255341-36-5
CID: 141727187
Formula: C22H26Br2N6O4S2
MW: 662.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.4
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass661.98032
Monoisotopic Mass659.98237
Topological Polar Surface Area202 Ų
Heavy Atom Count36
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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